N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide

C30H32N4O2 — CID 46502615

About N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide

N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide (PubChem CID 46502615) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide
• PubChem CID: 46502615
• Molecular Formula: C30H32N4O2
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.25
• IUPAC Name: N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide
• SMILES: CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C(C)/C=C\c2ccccc2)cc1
• InChI: InChI=1S/C30H32N4O2/c1-4-34(5-2)27-20-18-25(19-21-27)22-28(31-29(35)26-14-10-7-11-15-26)30(36)33-32-23(3)16-17-24-12-8-6-9-13-24/h6-22H,4-5H2,1-3H3,(H,31,35)(H,33,36)/b17-16-,28-22+,32-23+
• InChIKey: WRMYWRFCBHNNIB-YSEFUQGBSA-N
• XLogP: 5.51
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide (CID 46502615) is N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide is CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C(C)/C=C\c2ccccc2)cc1.

What is the InChIKey of N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide?

The InChIKey is WRMYWRFCBHNNIB-YSEFUQGBSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-4-34(5-2)27-20-18-25(19-21-27)22-28(31-29(35)26-14-10-7-11-15-26)30(36)33-32-23(3)16-17-24-12-8-6-9-13-24/h6-22H,4-5H2,1-3H3,(H,31,35)(H,33,36)/b17-16-,28-22+,32-23+.

What are the key properties of N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide?

N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide has a molecular weight of 480.61 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 46502615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).